Alert level A
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C28
Alert level B
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 12
PLAT411_ALERT_2_B Short Inter H...H Contact H28A .. H21E .. 1.87 Ang.
PLAT413_ALERT_2_B Short Inter XH3 .. XHn H3 .. H21C .. 2.06 Ang.
Alert level C
ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without
a literature citation. This should be contained in the
_exptl_absorpt_process_details field.
Absorption correction given as multi-scans
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
identifier.
needle
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
RFACG01_ALERT_3_C The value of the R factor is > 0.10
R factor given 0.108
RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25
Weighted R factor given 0.283
RINTA01_ALERT_3_C The value of Rint is greater than 0.12
Rint given 0.132
STRVA01_ALERT_2_C Chirality of atom sites is inverted?
From the CIF: _refine_ls_abs_structure_Flack 9.000
From the CIF: _refine_ls_abs_structure_Flack_su 4.000
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ......... 0.13
PLAT082_ALERT_2_C High R1 Value .................................. 0.11
PLAT084_ALERT_2_C High R2 Value .................................. 0.28
PLAT213_ALERT_2_C Atom C21 has ADP max/min Ratio ..... 3.10 prola
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.60 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.10 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C37
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C29
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.01
PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C11 - C17 ... 1.53 Ang.
PLAT411_ALERT_2_C Short Inter H...H Contact H29B .. H21E .. 2.04 Ang.
PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... !
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 4.00
PLAT234_ALERT_4_C Large Hirshfeld Difference C24 -- C25 .. 0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C25 -- C26 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C36 -- C37 .. 0.16 Ang.
Alert level G
ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type
field, which should be only a single keyword. A literature
citation should be included in the _exptl_absorpt_process_details
field.
REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to
determine absolute structure in a light-atom
study EXCEPT under VERY special conditions.
It is preferred that Friedel data is merged in such cases.
From the CIF: _diffrn_reflns_theta_max 25.99
From the CIF: _reflns_number_total 5912
Count of symmetry unique reflns 3417
Completeness (_total/calc) 173.02%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 2495
Fraction of Friedel pairs measured 0.730
Are heavy atom types Z>Si present no
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.15
PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 2.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 9.00
1 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 24 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
